ChemSpider 2D Image | 2,2-Di(1H-indol-3-yl)-4-methylpentanoic acid | C22H22N2O2

2,2-Di(1H-indol-3-yl)-4-methylpentanoic acid

  • Molecular FormulaC22H22N2O2
  • Average mass346.422 Da
  • Monoisotopic mass346.168121 Da
  • ChemSpider ID8816681

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1H-Indole-3-acetic acid, α-1H-indol-3-yl-α-(2-methylpropyl)- [ACD/Index Name]
2,2-Di(1H-indol-3-yl)-4-methylpentanoic acid [ACD/IUPAC Name]
2,2-Di(1H-indol-3-yl)-4-methylpentansäure [German] [ACD/IUPAC Name]
Acide 2,2-di(1H-indol-3-yl)-4-méthylpentanoïque [French] [ACD/IUPAC Name]
2,2-bis(3,3'-indolyl)-isocaproic acid

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 592.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.0±3.0 kJ/mol
Flash Point: 312.3±27.3 °C
Index of Refraction: 1.693
Molar Refractivity: 104.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 713.19
ACD/KOC (pH 5.5): 2502.41
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 12.06
ACD/KOC (pH 7.4): 42.33
Polar Surface Area: 69 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 272.1±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-011  (Modified Grain method)
    Subcooled liquid VP: 2.96E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.06234
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13766 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.345E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -13.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4714
   Biowin2 (Non-Linear Model)     :   0.0478
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5861  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5800  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0120
   Biowin6 (MITI Non-Linear Model):   0.0125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5647
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.95E-007 Pa (2.96E-009 mm Hg)
  Log Koa (Koawin est  ): 18.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.6 
       Octanol/air (Koa) model:  2.19E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.6538 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.452E+005
      Log Koc:  5.538 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.750 (BCF = 5.623)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  3E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.632E+012  hours   (1.514E+011 days)
    Half-Life from Model Lake : 3.963E+013  hours   (1.651E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.22e-007       1.25         1000       
   Water     7.94            900          1000       
   Soil      72.3            1.8e+003     1000       
   Sediment  19.8            8.1e+003     0          
     Persistence Time: 2.27e+003 hr

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